6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine

About 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine

6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine (PubChem CID 174088604) has the molecular formula C99H78BN3 and a molecular weight of 1320.55 g/mol. Its IUPAC name is 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine.

Molecular Properties

Compound Name	6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine
PubChem CID	174088604
Molecular Formula	C99H78BN3
Molecular Weight	1320.55 g/mol
Exact Mass	1319.63
IUPAC Name	6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine
SMILES	CN(c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)cc(c41)B3c1cc(-c3ccccc3-c3ccc(-c4ccccc4)cc3)ccc1N2c1ccc(C(C)(C)C)cc1)c1cc(-c2ccccc2)ccc1-c1ccc(-c2ccccc2)cc1
InChI	InChI=1S/C99H78BN3/c1-98(2,3)78-50-53-80(54-51-78)102-92-56-49-76(84-34-22-20-32-82(84)72-42-36-69(37-43-72)65-24-12-8-13-25-65)59-89(92)100-90-60-77(85-35-23-21-33-83(85)73-44-38-70(39-45-73)66-26-14-9-15-27-66)58-88-87-62-79(99(4,5)6)52-57-91(87)103(97(88)90)95-64-81(63-94(102)96(95)100)101(7)93-61-75(68-30-18-11-19-31-68)48-55-86(93)74-46-40-71(41-47-74)67-28-16-10-17-29-67/h8-64H,1-7H3
InChIKey	XOCXCCDEBRFSII-UHFFFAOYSA-N
XLogP	24.76
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	12
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.55
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine?

The IUPAC name of 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine (CID 174088604) is 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine.

What is the SMILES notation for 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine?

The canonical SMILES for 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine is CN(c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)cc(c41)B3c1cc(-c3ccccc3-c3ccc(-c4ccccc4)cc3)ccc1N2c1ccc(C(C)(C)C)cc1)c1cc(-c2ccccc2)ccc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine?

The InChIKey is XOCXCCDEBRFSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H78BN3/c1-98(2,3)78-50-53-80(54-51-78)102-92-56-49-76(84-34-22-20-32-82(84)72-42-36-69(37-43-72)65-24-12-8-13-25-65)59-89(92)100-90-60-77(85-35-23-21-33-83(85)73-44-38-70(39-45-73)66-26-14-9-15-27-66)58-88-87-62-79(99(4,5)6)52-57-91(87)103(97(88)90)95-64-81(63-94(102)96(95)100)101(7)93-61-75(68-30-18-11-19-31-68)48-55-86(93)74-46-40-71(41-47-74)67-28-16-10-17-29-67/h8-64H,1-7H3.

What are the key properties of 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine?

Where does this data come from?

All data for 6-tert-butyl-21-(4-tert-butylphenyl)-N-methyl-11,17-bis[2-(4-phenylphenyl)phenyl]-N-[5-phenyl-2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-amine is sourced from PubChem (CID 174088604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).